dihydrogen bis(1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol) (2E)-but-2-enedioate

• ChemBase ID: 816199
• Molecular Formular: C40H64N2O12--
• Molecular Mass: 764.94236
• Monoisotopic Mass: 764.4459255
• SMILES: [O-]C(=O)/C=C/C(=O)[O-].CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
• Canonical SMILES: OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.[O-]C(=O)/C=C/C(=O)[O-]
• InChI: InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/p-2/b;;2-1+
• InChIKey: VMDFASMUILANOL-WXXKFALUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen bis(1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol) (2E)-but-2-enedioate
• IUPAC Traditional name: dihydrogen bis(bisoprolol) fumarate
• Synonyms: BISOPROLOL FUMARATE

Database IDs

• CAS Number: 104344-23-2

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9968284
• LogD (pH = 7.4): -0.0288353
• Log P: 2.1964033
• Molar Refractivity: 92.1535 cm^3
• Polarizability: 36.626534 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%